1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine

C14H12BrFN6 — CID 4105942

IUPAC1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
SMILESCc1cc(C)n(-c2nncn2N=Cc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C14H12BrFN6/c1-9-5-10(2)22(20-9)14-19-17-8-21(14)18-7-11-3-4-13(16)12(15)6-11/h3-8H,1-2H3
InChIKeySCHCJEREXWBTKY-UHFFFAOYSA-N
MW363.19 g/mol
LogP2.86
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine

1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 4105942) has the molecular formula C14H12BrFN6 and a molecular weight of 363.19 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
PubChem CID4105942
Molecular FormulaC14H12BrFN6
Molecular Weight363.19 g/mol
Exact Mass362.03
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
SMILESCc1cc(C)n(-c2nncn2N=Cc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C14H12BrFN6/c1-9-5-10(2)22(20-9)14-19-17-8-21(14)18-7-11-3-4-13(16)12(15)6-11/h3-8H,1-2H3
InChIKeySCHCJEREXWBTKY-UHFFFAOYSA-N
XLogP2.86
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine (CID 4105942) is 1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine is Cc1cc(C)n(-c2nncn2N=Cc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?
The InChIKey is SCHCJEREXWBTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN6/c1-9-5-10(2)22(20-9)14-19-17-8-21(14)18-7-11-3-4-13(16)12(15)6-11/h3-8H,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?
1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 363.19 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 4105942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).